6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;2-ethynyl-N-(1H-indol-5-yl)quinazolin-4-amine

C23H15N5 — CID 22000088

IUPAC6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;2-ethynyl-N-(1H-indol-5-yl)quinazolin-4-amine
SMILESC#Cc1nc(Nc2ccc3[nH]ccc3c2)c2ccccc2n1.c1cc2nc-2c1
InChIInChI=1S/C18H12N4.C5H3N/c1-2-17-21-16-6-4-3-5-14(16)18(22-17)20-13-7-8-15-12(11-13)9-10-19-15;1-2-4-5(3-1)6-4/h1,3-11,19H,(H,20,21,22);1-3H
InChIKeyXLDIHTRBUVPFIX-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.90
Rot. Bonds2

About 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;2-ethynyl-N-(1H-indol-5-yl)quinazolin-4-amine

6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;2-ethynyl-N-(1H-indol-5-yl)quinazolin-4-amine (PubChem CID 22000088) has the molecular formula C23H15N5 and a molecular weight of 361.41 g/mol. Its IUPAC name is 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;2-ethynyl-N-(1H-indol-5-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;2-ethynyl-N-(1H-indol-5-yl)quinazolin-4-amine
PubChem CID22000088
Molecular FormulaC23H15N5
Molecular Weight361.41 g/mol
Exact Mass361.13
IUPAC Name6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;2-ethynyl-N-(1H-indol-5-yl)quinazolin-4-amine
SMILESC#Cc1nc(Nc2ccc3[nH]ccc3c2)c2ccccc2n1.c1cc2nc-2c1
InChIInChI=1S/C18H12N4.C5H3N/c1-2-17-21-16-6-4-3-5-14(16)18(22-17)20-13-7-8-15-12(11-13)9-10-19-15;1-2-4-5(3-1)6-4/h1,3-11,19H,(H,20,21,22);1-3H
InChIKeyXLDIHTRBUVPFIX-UHFFFAOYSA-N
XLogP4.90
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;2-ethynyl-N-(1H-indol-5-yl)quinazolin-4-amine?
The IUPAC name of 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;2-ethynyl-N-(1H-indol-5-yl)quinazolin-4-amine (CID 22000088) is 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;2-ethynyl-N-(1H-indol-5-yl)quinazolin-4-amine.
What is the SMILES notation for 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;2-ethynyl-N-(1H-indol-5-yl)quinazolin-4-amine?
The canonical SMILES for 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;2-ethynyl-N-(1H-indol-5-yl)quinazolin-4-amine is C#Cc1nc(Nc2ccc3[nH]ccc3c2)c2ccccc2n1.c1cc2nc-2c1.
What is the InChIKey of 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;2-ethynyl-N-(1H-indol-5-yl)quinazolin-4-amine?
The InChIKey is XLDIHTRBUVPFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4.C5H3N/c1-2-17-21-16-6-4-3-5-14(16)18(22-17)20-13-7-8-15-12(11-13)9-10-19-15;1-2-4-5(3-1)6-4/h1,3-11,19H,(H,20,21,22);1-3H.
What are the key properties of 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;2-ethynyl-N-(1H-indol-5-yl)quinazolin-4-amine?
6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;2-ethynyl-N-(1H-indol-5-yl)quinazolin-4-amine has a molecular weight of 361.41 g/mol, XLogP of 4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;2-ethynyl-N-(1H-indol-5-yl)quinazolin-4-amine is sourced from PubChem (CID 22000088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).